GENERAL INFO

Title: 000077581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -669.165704190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2431 5.5159 -1.8416 5.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9528 -92.6212 -95.9264 4.6225 -0.4601 6.5112

JOB |

Energies

Energy Value Units
SCF Done: -669.165703096 Eh
Zero-point correction 0.210703 Eh
Thermal correction to Energy 0.222744 Eh
Thermal correction to Enthalpy 0.223688 Eh
Thermal correction to Gibbs Free Energy 0.171874 Eh
Sum of electronic and zero-point Energies -668.955000 Eh
Sum of electronic and thermal Energies -668.942959 Eh
Sum of electronic and thermal Enthalpies -668.942015 Eh
Sum of electronic and thermal Free Energies -668.993829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2608 5.4905 -1.9135 5.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9255 -92.8078 -96.0728 4.5494 -0.4784 6.4938

Report data Creative Commons License
This HTML file Creative Commons License